ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate

C15H21NO5S — CID 59280295

IUPACethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate
SMILESC=CC[C@H](NS(=O)(=O)c1ccc([C@H](C)O)cc1)C(=O)OCC
InChIInChI=1S/C15H21NO5S/c1-4-6-14(15(18)21-5-2)16-22(19,20)13-9-7-12(8-10-13)11(3)17/h4,7-11,14,16-17H,1,5-6H2,2-3H3/t11-,14-/m0/s1
InChIKeyBVDAHZLRGFJTLD-FZMZJTMJSA-N
MW327.40 g/mol
LogP1.53
Rot. Bonds8

About ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate

ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate (PubChem CID 59280295) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate
PubChem CID59280295
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Nameethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate
SMILESC=CC[C@H](NS(=O)(=O)c1ccc([C@H](C)O)cc1)C(=O)OCC
InChIInChI=1S/C15H21NO5S/c1-4-6-14(15(18)21-5-2)16-22(19,20)13-9-7-12(8-10-13)11(3)17/h4,7-11,14,16-17H,1,5-6H2,2-3H3/t11-,14-/m0/s1
InChIKeyBVDAHZLRGFJTLD-FZMZJTMJSA-N
XLogP1.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate
CID 70264148
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264
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CID 54513375
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-(2-methylanilino)pent-4-enoate
CID 132607090
4-acetyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 113237505
ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
CID 11279844
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate?
The IUPAC name of ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate (CID 59280295) is ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate is C=CC[C@H](NS(=O)(=O)c1ccc([C@H](C)O)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate?
The InChIKey is BVDAHZLRGFJTLD-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-4-6-14(15(18)21-5-2)16-22(19,20)13-9-7-12(8-10-13)11(3)17/h4,7-11,14,16-17H,1,5-6H2,2-3H3/t11-,14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate?
ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate has a molecular weight of 327.40 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate is sourced from PubChem (CID 59280295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).